cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

C28H25F2N3O — CID 66579825

IUPACcyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc(F)cc4)cc3)nc3ccc(F)cc32)C1
InChIInChI=1S/C28H25F2N3O/c29-23-9-7-20(8-10-23)19-1-3-21(4-2-19)27-31-25-12-11-24(30)15-26(25)33(27)17-18-13-14-32(16-18)28(34)22-5-6-22/h1-4,7-12,15,18,22H,5-6,13-14,16-17H2/t18-/m1/s1
InChIKeyDFQDFHVTQMYSDU-GOSISDBHSA-N
MW457.52 g/mol
LogP5.91
Rot. Bonds5

About cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 66579825) has the molecular formula C28H25F2N3O and a molecular weight of 457.52 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID66579825
Molecular FormulaC28H25F2N3O
Molecular Weight457.52 g/mol
Exact Mass457.20
IUPAC Namecyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc(F)cc4)cc3)nc3ccc(F)cc32)C1
InChIInChI=1S/C28H25F2N3O/c29-23-9-7-20(8-10-23)19-1-3-21(4-2-19)27-31-25-12-11-24(30)15-26(25)33(27)17-18-13-14-32(16-18)28(34)22-5-6-22/h1-4,7-12,15,18,22H,5-6,13-14,16-17H2/t18-/m1/s1
InChIKeyDFQDFHVTQMYSDU-GOSISDBHSA-N
XLogP5.91
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 66579825) is cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc(F)cc4)cc3)nc3ccc(F)cc32)C1.
What is the InChIKey of cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is DFQDFHVTQMYSDU-GOSISDBHSA-N. The full InChI is InChI=1S/C28H25F2N3O/c29-23-9-7-20(8-10-23)19-1-3-21(4-2-19)27-31-25-12-11-24(30)15-26(25)33(27)17-18-13-14-32(16-18)28(34)22-5-6-22/h1-4,7-12,15,18,22H,5-6,13-14,16-17H2/t18-/m1/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 457.52 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 66579825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).